SCS-C003926

dactylospongin B

Pathway: Terpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Dactylospongia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Dactylospongia Species NA

Xisha Islands

DOI: 10.1039/c8ob01580e · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

355.5 Da

Threshold ≤ 500

ALogP

6.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H29NOS

Molecular Weight:

355.5470 Da

SMILES:

C=C1CCC[C@H]2[C@](C)(Cc3cc4scnc4cc3O)[C@@H](C)CC[C@]12C

InChIKey:

                        VBGXCENGZWHWOD-NRVXSKMLSA-N
                        
                    

InChI:

InChI=1S/C22H29NOS/c1-14-6-5-7-20-21(14,3)9-8-15(2)22(20,4)12-16-10-19-17(11-18(16)24)23-13-25-19/h10-11,13,15,20,24H,1,5-9,12H2,2-4H3/t15-,20+,21+,22+/m0/s1

Calculated Properties

ALogP:

6.343 lipophilicity

TPSA:

33.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003926

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31178

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds